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Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

Bartόk, Albert P. and Payne, Mike C. and Kondor, Risi and Csányi, Gábor (2010) Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons. Physical Review Letters, 104 (13). Art. No. 136403. ISSN 0031-9007.

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We introduce a class of interatomic potential models that can be automatically generated from data consisting of the energies and forces experienced by atoms, as derived from quantum mechanical calculations. The models do not have a fixed functional form and hence are capable of modeling complex potential energy landscapes. They are systematically improvable with more data. We apply the method to bulk crystals, and test it by calculating properties at high temperatures. Using the interatomic potential to generate the long molecular dynamics trajectories required for such calculations saves orders of magnitude in computational cost.

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Additional Information:© 2010 The American Physical Society. Received 1 October 2009; published 1 April 2010. The authors thank Sebastian Ahnert, Noam Bernstein, Zoubin Ghahramani, Edward Snelson, and Carl Rasmussen for discussions. A. P. B. is supported by the EPSRC. Part of the computational work was carried out on the Darwin Supercomputer of the University of Cambridge High Performance Computing Service.
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Engineering & Physical Sciences Research Council (UK)UNSPECIFIED
Issue or Number:13
Classification Code: PACS: 71.15.Nc, 31.50.-x, 34.20.Cf, 65.40.De
Record Number:CaltechAUTHORS:20100518-112340430
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:18339
Deposited By: Ruth Sustaita
Deposited On:19 May 2010 17:36
Last Modified:03 Oct 2019 01:41

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